PC-Compounds ::= { { id { id cid 188973 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 12 }, aid2 { 8, 18, 10, 19, 11, 22, 5, 7, 17, 20, 21, 7, 8, 9, 13, 14, 10, 12, 15, 11, 12, 16 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, conformers { { x { { 4504, 10, -4 }, { -22578, 10, -4 }, { -33998, 10, -4 }, { 2915, 10, -3 }, { 42943, 10, -4 }, { 6789, 10, -4 }, { 21478, 10, -4 }, { -1124, 10, -4 }, { 995, 10, -4 }, { -14828, 10, -4 }, { -20621, 10, -4 }, { -1271, 10, -3 }, { 24719, 10, -4 }, { 23534, 10, -4 }, { 7037, 10, -4 }, { -17093, 10, -4 }, { 26314, 10, -4 }, { -2496, 10, -4 }, { -31768, 10, -4 }, { 44618, 10, -4 }, { 48458, 10, -4 }, { -36209, 10, -4 } }, y { { 20575, 10, -4 }, { 18001, 10, -4 }, { -7185, 10, -4 }, { -1874, 10, -4 }, { -488, 10, -4 }, { -3211, 10, -4 }, { -2034, 10, -4 }, { 8171, 10, -4 }, { -15881, 10, -4 }, { 6882, 10, -4 }, { -5787, 10, -4 }, { -17169, 10, -4 }, { -10481, 10, -4 }, { 6949, 10, -4 }, { -24838, 10, -4 }, { -27099, 10, -4 }, { 6109, 10, -4 }, { 27204, 10, -4 }, { 15163, 10, -4 }, { 8828, 10, -4 }, { -1042, 10, -4 }, { -16655, 10, -4 } }, z { { -2525, 10, -4 }, { 1926, 10, -4 }, { 3271, 10, -4 }, { 6662, 10, -4 }, { 3337, 10, -4 }, { -3398, 10, -4 }, { -5798, 10, -4 }, { -1837, 10, -4 }, { -2707, 10, -4 }, { 415, 10, -4 }, { 1106, 10, -4 }, { -453, 10, -4 }, { -12042, 10, -4 }, { -1178, 10, -3 }, { -3883, 10, -4 }, { 64, 10, -4 }, { 1234, 10, -3 }, { -1219, 10, -4 }, { 3392, 10, -4 }, { -455, 10, -4 }, { 11891, 10, -4 }, { 3433, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0002E22D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 255791, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 31789, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10857977 72 18412258445713394240", "12423570 1 10708445704897215463", "13024252 1 14851602159229410751", "13380535 76 18265894666517818613", "14325111 11 18340205189829902942", "15219456 202 17988085478722726518", "16945 1 18339372941032003887", "193761 8 17618788397769940047", "20510252 161 18272935990157954000", "20645464 45 17989208131428402398", "20871998 184 18272371996422172998", "21040471 1 18266469702176960047", "23402539 116 18342727533902332559", "23402655 69 18196356037062281797", "23463225 33 18334575711739033670", "23552423 10 17685219764864485941", "2748010 2 18123484790785583735", "369184 2 18343860009251059186", "43471831 8 18261389984364329474", "5084963 1 18131360725603122179", "53812653 166 18271525291043579449", "6333449 129 18341890757939552853", "75552 356 18410572894519914826" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21938, 10, -2 }, { 486, 10, -2 }, { 177, 10, -2 }, { 68, 10, -2 }, { 387, 10, -2 }, { 39, 10, -2 }, { -2, 10, -2 }, { -28, 10, -2 }, { 108, 10, -2 }, { -89, 10, -2 }, { -9, 10, -2 }, { 18, 10, -2 }, { -4, 10, -2 }, { -1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45659, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1252, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 4, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.53", "10 0.08", "11 0.08", "12 -0.15", "15 0.15", "16 0.15", "17 0.36", "18 0.45", "19 0.45", "2 -0.53", "20 0.36", "21 0.36", "22 0.45", "3 -0.53", "4 -0.63", "5 -0.72", "6 -0.14", "7 0.41", "8 0.08", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 donor", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 12, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 19 } } }